N-(2-methoxyethyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 231910
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)NCCOC
• Canonical SMILES: COCCNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O3S/c1-18-7-6-13-12-14-11(8-19-12)9-2-4-10(5-3-9)15(16)17/h2-5,8H,6-7H2,1H3,(H,13,14)
• InChIKey: NNLDFACMLCQNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• Synonyms: (2-Methoxy-ethyl)-[4-(4-nitro-phenyl)-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD03985186
• PubChem SID: 164287820
• PubChem CID: 2440023

CALCULATED PROPERTIES

• Acid pKa: 14.865258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7139983
• LogD (pH = 7.4): 2.7151365
• Log P: 2.715151
• Molar Refractivity: 74.0659 cm^3
• Polarizability: 28.283121 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%